REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o37_1_D DATA FIRST_RESID 825 DATA SEQUENCE NEDWCAVCQN GGELLCCEKC PKVFHLSCHV PTLTNFPSGE WICTFCRDLS DATA SEQUENCE KPEVEYDCXX XXXXXXKKKT EGLVKLTPID KRKCERLLLF LYCHEMSLAF DATA SEQUENCE QDPVPLTVPD YYKIIKNPMD LSTIKKRLQE DYSMYSKPED FVADFRLIFQ DATA SEQUENCE NCAEFNEPDS EVANAGIKLE NYFEELLKNL YP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 825 N HA 0.000 nan 4.740 nan 0.000 0.220 825 N C 0.000 175.441 175.510 -0.114 0.000 1.280 825 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 825 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 826 E N 1.438 121.570 120.200 -0.113 0.000 2.458 826 E HA -0.049 4.298 4.350 -0.005 0.000 0.264 826 E C -0.539 175.870 176.600 -0.319 0.000 1.097 826 E CA 0.775 57.060 56.400 -0.192 0.000 0.973 826 E CB 0.355 29.999 29.700 -0.094 0.000 0.963 826 E HN 0.233 nan 8.360 nan 0.000 0.451 827 D N 0.055 120.074 120.400 -0.635 0.000 2.369 827 D HA 0.080 4.718 4.640 -0.005 0.000 0.211 827 D C -0.798 175.043 176.300 -0.764 0.000 1.077 827 D CA 0.110 53.645 54.000 -0.776 0.000 0.842 827 D CB 0.332 40.518 40.800 -1.024 0.000 0.947 827 D HN 0.289 nan 8.370 nan 0.000 0.509 828 W N 0.516 121.788 121.300 -0.046 0.000 2.883 828 W HA 0.341 4.998 4.660 -0.006 0.000 0.335 828 W C -0.085 176.391 176.519 -0.071 0.000 1.083 828 W CA -2.043 55.281 57.345 -0.035 0.000 1.233 828 W CB 0.331 29.786 29.460 -0.008 0.000 1.412 828 W HN -0.295 nan 8.180 nan 0.000 0.490 829 C N 3.116 122.515 119.300 0.164 0.000 2.523 829 C HA 0.218 4.675 4.460 -0.005 0.000 0.406 829 C C 1.796 176.813 174.990 0.045 0.000 1.449 829 C CA 1.032 60.082 59.018 0.053 0.000 1.588 829 C CB -0.633 27.271 27.740 0.274 0.000 2.514 829 C HN 0.802 nan 8.230 nan 0.000 0.606 830 A N 4.801 127.514 122.820 -0.179 0.000 2.070 830 A HA -0.012 4.305 4.320 -0.005 0.000 0.220 830 A C 1.832 179.501 177.584 0.142 0.000 1.159 830 A CA 2.200 54.194 52.037 -0.072 0.000 0.656 830 A CB -0.297 18.541 19.000 -0.269 0.000 0.800 830 A HN 0.898 nan 8.150 nan 0.000 0.453 831 V N -0.902 119.136 119.914 0.207 0.000 2.398 831 V HA -0.165 3.952 4.120 -0.005 0.000 0.236 831 V C 2.633 178.860 176.094 0.221 0.000 1.054 831 V CA 1.528 63.998 62.300 0.283 0.000 1.060 831 V CB -0.700 31.303 31.823 0.299 0.000 0.707 831 V HN 0.814 nan 8.190 nan 0.000 0.480 832 C N -0.114 119.302 119.300 0.194 0.000 2.576 832 C HA 0.140 4.597 4.460 -0.005 0.000 0.267 832 C C 1.326 176.386 174.990 0.117 0.000 1.364 832 C CA -0.420 58.679 59.018 0.135 0.000 1.723 832 C CB -0.939 26.844 27.740 0.072 0.000 1.778 832 C HN 0.708 nan 8.230 nan 0.000 0.572 833 Q N 0.891 120.778 119.800 0.145 0.000 2.481 833 Q HA -0.235 4.103 4.340 -0.005 0.000 0.258 833 Q C -0.259 175.817 176.000 0.127 0.000 0.961 833 Q CA 1.512 57.383 55.803 0.112 0.000 1.121 833 Q CB -2.273 26.467 28.738 0.003 0.000 1.503 833 Q HN 0.967 nan 8.270 nan 0.000 0.544 834 N N -1.664 117.170 118.700 0.223 0.000 2.741 834 N HA 0.690 5.427 4.740 -0.005 0.000 0.310 834 N C 0.388 176.121 175.510 0.373 0.000 1.295 834 N CA -0.022 53.177 53.050 0.248 0.000 0.893 834 N CB 1.294 39.878 38.487 0.162 0.000 1.247 834 N HN 0.137 nan 8.380 nan 0.000 0.596 835 G N -1.773 107.217 108.800 0.316 0.000 2.971 835 G HA2 0.688 4.645 3.960 -0.005 0.000 0.235 835 G HA3 0.688 4.645 3.960 -0.005 0.000 0.235 835 G C -0.203 174.854 174.900 0.260 0.000 1.351 835 G CA -0.122 45.121 45.100 0.239 0.000 1.039 835 G HN 0.941 nan 8.290 nan 0.000 0.563 836 G N -1.266 107.614 108.800 0.135 0.000 2.378 836 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.198 836 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.198 836 G C -0.445 174.484 174.900 0.049 0.000 1.223 836 G CA -0.186 44.995 45.100 0.136 0.000 1.088 836 G HN 0.691 nan 8.290 nan 0.000 0.530 837 E N 0.485 120.739 120.200 0.090 0.000 2.081 837 E HA 0.379 4.726 4.350 -0.005 0.000 0.270 837 E C -0.340 176.261 176.600 0.002 0.000 1.180 837 E CA -0.203 56.243 56.400 0.076 0.000 0.926 837 E CB 0.231 30.052 29.700 0.201 0.000 1.035 837 E HN 0.282 nan 8.360 nan 0.000 0.418 838 L N 3.432 124.608 121.223 -0.079 0.000 2.332 838 L HA 0.430 4.767 4.340 -0.005 0.000 0.269 838 L C -0.585 176.274 176.870 -0.019 0.000 1.016 838 L CA -0.834 53.914 54.840 -0.153 0.000 0.809 838 L CB 1.108 43.043 42.059 -0.207 0.000 1.280 838 L HN 0.412 nan 8.230 nan 0.000 0.447 839 L N 1.288 122.474 121.223 -0.062 0.000 2.343 839 L HA 0.562 4.899 4.340 -0.005 0.000 0.278 839 L C -0.871 175.967 176.870 -0.053 0.000 0.996 839 L CA -0.372 54.405 54.840 -0.106 0.000 0.831 839 L CB 1.089 42.918 42.059 -0.384 0.000 1.232 839 L HN 0.585 nan 8.230 nan 0.000 0.413 840 C N 3.439 122.754 119.300 0.025 0.000 2.463 840 C HA 0.480 4.937 4.460 -0.005 0.000 0.380 840 C C 0.754 175.962 174.990 0.362 0.000 1.264 840 C CA -0.790 58.316 59.018 0.148 0.000 2.161 840 C CB 0.343 28.132 27.740 0.083 0.000 2.515 840 C HN 0.971 nan 8.230 nan 0.000 0.565 841 C N 3.024 122.596 119.300 0.454 0.000 2.369 841 C HA 0.289 4.747 4.460 -0.005 0.000 0.358 841 C C 1.364 176.509 174.990 0.259 0.000 1.274 841 C CA -0.231 59.083 59.018 0.494 0.000 1.935 841 C CB -0.745 27.274 27.740 0.465 0.000 2.431 841 C HN 1.022 nan 8.230 nan 0.000 0.545 842 E N 2.027 122.351 120.200 0.205 0.000 2.511 842 E HA -0.046 4.301 4.350 -0.005 0.000 0.196 842 E C 1.209 177.859 176.600 0.083 0.000 1.066 842 E CA 0.625 57.099 56.400 0.124 0.000 0.871 842 E CB 0.281 30.046 29.700 0.108 0.000 0.863 842 E HN 0.512 nan 8.360 nan 0.000 0.520 843 K N -0.662 119.787 120.400 0.081 0.000 2.370 843 K HA 0.130 4.447 4.320 -0.005 0.000 0.194 843 K C 0.135 176.782 176.600 0.079 0.000 1.070 843 K CA 0.168 56.492 56.287 0.061 0.000 0.998 843 K CB 0.613 33.135 32.500 0.036 0.000 0.911 843 K HN 0.248 nan 8.250 nan 0.000 0.533 844 C N -2.596 116.772 119.300 0.113 0.000 3.213 844 C HA 0.621 5.078 4.460 -0.005 0.000 0.319 844 C C -1.968 173.090 174.990 0.114 0.000 1.386 844 C CA -1.854 57.233 59.018 0.114 0.000 1.494 844 C CB 1.363 29.192 27.740 0.149 0.000 1.905 844 C HN 0.013 nan 8.230 nan 0.000 0.456 845 P HA 0.072 nan 4.420 nan 0.000 0.233 845 P C -0.117 177.209 177.300 0.044 0.000 1.167 845 P CA 0.903 64.035 63.100 0.052 0.000 0.770 845 P CB 0.014 31.731 31.700 0.028 0.000 0.837 846 K N 0.348 120.797 120.400 0.083 0.000 2.319 846 K HA 0.295 4.613 4.320 -0.005 0.000 0.265 846 K C 0.193 176.768 176.600 -0.040 0.000 1.000 846 K CA -0.258 56.020 56.287 -0.016 0.000 0.943 846 K CB 0.600 33.118 32.500 0.031 0.000 0.950 846 K HN -0.113 nan 8.250 nan 0.000 0.485 847 V N -0.872 118.854 119.914 -0.313 0.000 3.001 847 V HA 0.756 4.873 4.120 -0.005 0.000 0.314 847 V C -1.014 174.778 176.094 -0.503 0.000 1.099 847 V CA -1.027 61.152 62.300 -0.202 0.000 0.989 847 V CB 1.144 32.879 31.823 -0.146 0.000 1.040 847 V HN 0.653 nan 8.190 nan 0.000 0.434 848 F N -0.585 119.335 119.950 -0.050 0.000 2.631 848 F HA 0.636 5.159 4.527 -0.006 0.000 0.308 848 F C -0.221 175.473 175.800 -0.177 0.000 1.097 848 F CA -0.690 57.286 58.000 -0.040 0.000 0.952 848 F CB 1.826 40.852 39.000 0.042 0.000 1.307 848 F HN 0.656 nan 8.300 nan 0.000 0.450 849 H N 1.352 120.506 119.070 0.140 0.000 2.511 849 H HA 0.284 4.837 4.556 -0.005 0.000 0.346 849 H C 0.676 175.955 175.328 -0.082 0.000 1.128 849 H CA -0.402 55.652 56.048 0.010 0.000 1.342 849 H CB 0.975 30.747 29.762 0.016 0.000 1.470 849 H HN 0.482 nan 8.280 nan 0.000 0.546 850 L N 1.356 122.494 121.223 -0.141 0.000 2.051 850 L HA -0.262 4.075 4.340 -0.005 0.000 0.214 850 L C 2.216 179.000 176.870 -0.143 0.000 1.076 850 L CA 2.246 56.916 54.840 -0.283 0.000 0.758 850 L CB -0.903 40.885 42.059 -0.452 0.000 0.890 850 L HN 0.754 nan 8.230 nan 0.000 0.433 851 S N -3.638 112.015 115.700 -0.077 0.000 2.527 851 S HA -0.069 4.398 4.470 -0.005 0.000 0.222 851 S C 1.894 176.447 174.600 -0.078 0.000 0.985 851 S CA 0.488 58.643 58.200 -0.076 0.000 0.921 851 S CB -0.795 62.364 63.200 -0.068 0.000 0.772 851 S HN 0.423 nan 8.310 nan 0.000 0.529 852 C N 0.750 120.048 119.300 -0.003 0.000 2.551 852 C HA 0.322 4.779 4.460 -0.005 0.000 0.277 852 C C 1.362 176.314 174.990 -0.063 0.000 1.349 852 C CA -0.335 58.674 59.018 -0.014 0.000 1.750 852 C CB -1.373 26.474 27.740 0.177 0.000 2.058 852 C HN 0.757 nan 8.230 nan 0.000 0.518 853 H N 0.176 119.158 119.070 -0.146 0.000 2.757 853 H HA 0.349 4.901 4.556 -0.007 0.000 0.370 853 H C -0.630 174.485 175.328 -0.356 0.000 1.172 853 H CA 0.885 56.716 56.048 -0.362 0.000 1.426 853 H CB 0.560 30.049 29.762 -0.455 0.000 1.438 853 H HN 0.019 nan 8.280 nan 0.000 0.612 854 V N 7.051 126.301 119.914 -1.107 0.000 2.443 854 V HA 0.294 4.411 4.120 -0.005 0.000 0.293 854 V C -2.162 173.445 176.094 -0.811 0.000 1.021 854 V CA -1.579 60.314 62.300 -0.679 0.000 0.848 854 V CB 1.445 33.022 31.823 -0.409 0.000 0.998 854 V HN 0.833 nan 8.190 nan 0.000 0.424 855 P HA 0.176 nan 4.420 nan 0.000 0.274 855 P C 0.007 177.222 177.300 -0.142 0.000 1.246 855 P CA -0.103 62.889 63.100 -0.181 0.000 0.795 855 P CB 0.705 32.387 31.700 -0.030 0.000 1.006 856 T N 1.407 115.897 114.554 -0.107 0.000 2.930 856 T HA 0.217 4.565 4.350 -0.005 0.000 0.306 856 T C 0.269 174.921 174.700 -0.081 0.000 1.045 856 T CA 0.155 62.198 62.100 -0.095 0.000 1.134 856 T CB -0.316 68.501 68.868 -0.085 0.000 0.961 856 T HN 0.172 nan 8.240 nan 0.000 0.545 857 L N 3.609 124.755 121.223 -0.128 0.000 2.272 857 L HA 0.298 4.635 4.340 -0.005 0.000 0.289 857 L C 1.934 178.707 176.870 -0.162 0.000 1.032 857 L CA -0.721 54.027 54.840 -0.153 0.000 0.810 857 L CB 1.342 43.233 42.059 -0.280 0.000 1.205 857 L HN 0.833 nan 8.230 nan 0.000 0.422 858 T N -1.101 113.394 114.554 -0.099 0.000 2.995 858 T HA 0.049 4.396 4.350 -0.005 0.000 0.269 858 T C 0.773 175.406 174.700 -0.112 0.000 1.091 858 T CA 0.589 62.637 62.100 -0.086 0.000 1.128 858 T CB -0.061 68.785 68.868 -0.037 0.000 0.891 858 T HN 0.559 nan 8.240 nan 0.000 0.492 859 N N -0.449 118.169 118.700 -0.137 0.000 2.732 859 N HA 0.420 5.157 4.740 -0.005 0.000 0.259 859 N C -1.658 173.723 175.510 -0.214 0.000 1.402 859 N CA -0.720 52.253 53.050 -0.127 0.000 0.829 859 N CB 1.306 39.787 38.487 -0.010 0.000 1.495 859 N HN 0.060 nan 8.380 nan 0.000 0.511 860 F N 1.332 121.227 119.950 -0.091 0.000 2.471 860 F HA 0.279 4.803 4.527 -0.005 0.000 0.353 860 F C -1.415 174.327 175.800 -0.097 0.000 1.113 860 F CA -1.001 56.917 58.000 -0.137 0.000 1.262 860 F CB 0.084 39.016 39.000 -0.113 0.000 1.146 860 F HN 0.155 nan 8.300 nan 0.000 0.578 861 P HA 0.092 nan 4.420 nan 0.000 0.271 861 P C -0.046 177.322 177.300 0.114 0.000 1.226 861 P CA 0.207 63.366 63.100 0.099 0.000 0.765 861 P CB 0.811 32.588 31.700 0.127 0.000 0.835 862 S N 1.045 116.806 115.700 0.102 0.000 2.562 862 S HA 0.171 4.639 4.470 -0.005 0.000 0.221 862 S C 1.032 175.677 174.600 0.075 0.000 0.975 862 S CA 0.534 58.779 58.200 0.075 0.000 0.918 862 S CB -0.021 63.215 63.200 0.060 0.000 0.772 862 S HN 0.685 nan 8.310 nan 0.000 0.531 863 G N 1.120 109.981 108.800 0.103 0.000 3.108 863 G HA2 0.542 4.499 3.960 -0.005 0.000 0.268 863 G HA3 0.542 4.499 3.960 -0.005 0.000 0.268 863 G C -0.893 174.089 174.900 0.137 0.000 1.361 863 G CA -0.878 44.280 45.100 0.098 0.000 1.047 863 G HN 0.402 nan 8.290 nan 0.000 0.540 864 E N -1.648 118.623 120.200 0.117 0.000 2.418 864 E HA 0.251 4.598 4.350 -0.005 0.000 0.261 864 E C -1.300 175.439 176.600 0.231 0.000 1.070 864 E CA -0.488 55.998 56.400 0.143 0.000 0.931 864 E CB 1.224 30.974 29.700 0.083 0.000 0.954 864 E HN 0.435 nan 8.360 nan 0.000 0.439 865 W N 3.326 124.654 121.300 0.046 0.000 2.900 865 W HA 0.493 5.156 4.660 0.005 0.000 0.336 865 W C -1.758 174.803 176.519 0.070 0.000 1.064 865 W CA -0.670 56.714 57.345 0.065 0.000 1.237 865 W CB 1.175 30.669 29.460 0.057 0.000 1.391 865 W HN 0.493 nan 8.180 nan 0.000 0.468 866 I N 6.990 127.157 120.570 -0.671 0.000 2.474 866 I HA 0.278 4.445 4.170 -0.005 0.000 0.294 866 I C 0.695 176.027 176.117 -1.309 0.000 1.005 866 I CA -0.965 59.947 61.300 -0.646 0.000 1.113 866 I CB 1.172 38.973 38.000 -0.331 0.000 1.289 866 I HN 0.584 nan 8.210 nan 0.000 0.436 867 C N 2.846 121.562 119.300 -0.972 0.000 2.563 867 C HA 0.230 4.687 4.460 -0.005 0.000 0.358 867 C C 1.909 176.760 174.990 -0.233 0.000 1.336 867 C CA -0.163 58.395 59.018 -0.766 0.000 2.454 867 C CB 0.705 28.449 27.740 0.006 0.000 2.448 867 C HN 0.908 nan 8.230 nan 0.000 0.670 868 T N 1.119 115.630 114.554 -0.072 0.000 2.849 868 T HA -0.083 4.265 4.350 -0.005 0.000 0.270 868 T C 1.132 175.711 174.700 -0.201 0.000 1.066 868 T CA 2.116 64.111 62.100 -0.175 0.000 1.130 868 T CB -0.417 68.170 68.868 -0.468 0.000 0.864 868 T HN 0.708 nan 8.240 nan 0.000 0.481 869 F N 0.453 120.358 119.950 -0.075 0.000 2.206 869 F HA 0.016 4.537 4.527 -0.010 0.000 0.298 869 F C 2.589 178.373 175.800 -0.028 0.000 1.090 869 F CA 0.003 57.943 58.000 -0.100 0.000 1.323 869 F CB -0.825 38.126 39.000 -0.082 0.000 1.028 869 F HN 0.240 nan 8.300 nan 0.000 0.492 870 C N -1.213 118.179 119.300 0.153 0.000 2.551 870 C HA 0.138 4.595 4.460 -0.005 0.000 0.277 870 C C 1.467 176.456 174.990 -0.003 0.000 1.349 870 C CA -0.551 58.511 59.018 0.073 0.000 1.750 870 C CB -0.828 26.945 27.740 0.055 0.000 2.058 870 C HN 0.136 nan 8.230 nan 0.000 0.518 871 R N 2.369 122.836 120.500 -0.056 0.000 2.522 871 R HA 0.058 4.395 4.340 -0.005 0.000 0.284 871 R C -0.447 175.815 176.300 -0.063 0.000 1.032 871 R CA 0.231 56.270 56.100 -0.102 0.000 1.049 871 R CB 0.076 30.273 30.300 -0.172 0.000 0.956 871 R HN 0.380 nan 8.270 nan 0.000 0.422 872 D N 3.185 123.545 120.400 -0.066 0.000 2.533 872 D HA -0.091 4.546 4.640 -0.005 0.000 0.236 872 D C 1.088 177.359 176.300 -0.049 0.000 1.137 872 D CA 0.252 54.225 54.000 -0.045 0.000 0.867 872 D CB 0.763 41.535 40.800 -0.047 0.000 1.170 872 D HN 0.501 nan 8.370 nan 0.000 0.474 873 L N 2.394 123.599 121.223 -0.030 0.000 2.156 873 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 873 L C 2.237 179.089 176.870 -0.030 0.000 1.095 873 L CA 0.559 55.382 54.840 -0.029 0.000 0.770 873 L CB -0.253 41.791 42.059 -0.024 0.000 0.914 873 L HN 0.403 nan 8.230 nan 0.000 0.439 874 S N -0.617 115.066 115.700 -0.028 0.000 2.348 874 S HA -0.002 4.465 4.470 -0.005 0.000 0.219 874 S C 0.757 175.339 174.600 -0.030 0.000 1.033 874 S CA 0.999 59.185 58.200 -0.024 0.000 0.974 874 S CB 0.073 63.261 63.200 -0.020 0.000 0.868 874 S HN 0.274 nan 8.310 nan 0.000 0.459 875 K N 2.050 122.427 120.400 -0.039 0.000 2.687 875 K HA 0.278 4.595 4.320 -0.005 0.000 0.197 875 K C -3.048 173.510 176.600 -0.069 0.000 1.049 875 K CA -1.791 54.468 56.287 -0.047 0.000 1.030 875 K CB 1.569 34.047 32.500 -0.037 0.000 1.261 875 K HN 0.175 nan 8.250 nan 0.000 0.565 876 P HA -0.056 nan 4.420 nan 0.000 0.262 876 P C -0.195 177.019 177.300 -0.142 0.000 1.182 876 P CA 0.346 63.359 63.100 -0.145 0.000 0.761 876 P CB 0.865 32.442 31.700 -0.204 0.000 0.795 877 E N 1.260 121.374 120.200 -0.143 0.000 2.274 877 E HA -0.030 4.317 4.350 -0.005 0.000 0.194 877 E C 0.883 177.402 176.600 -0.136 0.000 0.996 877 E CA 0.685 57.016 56.400 -0.115 0.000 0.840 877 E CB -0.175 29.468 29.700 -0.095 0.000 0.772 877 E HN 0.465 nan 8.360 nan 0.000 0.491 878 V N -2.656 117.128 119.914 -0.218 0.000 3.078 878 V HA 0.477 4.594 4.120 -0.005 0.000 0.311 878 V C -0.793 175.099 176.094 -0.336 0.000 1.138 878 V CA -1.163 61.000 62.300 -0.228 0.000 1.007 878 V CB 2.366 34.052 31.823 -0.229 0.000 1.045 878 V HN -0.092 nan 8.190 nan 0.000 0.432 879 E N 1.173 121.241 120.200 -0.220 0.000 2.171 879 E HA 0.475 4.822 4.350 -0.005 0.000 0.271 879 E C -1.735 174.813 176.600 -0.086 0.000 0.916 879 E CA -0.740 55.539 56.400 -0.202 0.000 0.774 879 E CB 1.505 31.162 29.700 -0.073 0.000 1.128 879 E HN 0.740 nan 8.360 nan 0.000 0.403 880 Y N 2.456 122.782 120.300 0.042 0.000 2.309 880 Y HA 0.005 4.553 4.550 -0.004 0.000 0.327 880 Y C 1.337 177.277 175.900 0.067 0.000 1.172 880 Y CA -0.752 57.405 58.100 0.095 0.000 1.280 880 Y CB 0.696 39.224 38.460 0.112 0.000 1.234 880 Y HN 0.662 nan 8.280 nan 0.000 0.512 881 D N 0.094 120.640 120.400 0.242 0.000 2.157 881 D HA -0.237 4.400 4.640 -0.005 0.000 0.191 881 D C 0.897 177.260 176.300 0.105 0.000 1.004 881 D CA 1.768 55.844 54.000 0.127 0.000 0.854 881 D CB -0.981 39.865 40.800 0.077 0.000 0.936 881 D HN 0.466 nan 8.370 nan 0.000 0.446 892 K N 1.965 122.370 120.400 0.007 0.000 2.484 892 K HA 0.036 4.353 4.320 -0.005 0.000 0.280 892 K C -0.520 176.084 176.600 0.007 0.000 1.013 892 K CA 0.104 56.395 56.287 0.008 0.000 1.029 892 K CB 0.540 33.045 32.500 0.009 0.000 0.902 892 K HN 0.386 nan 8.250 nan 0.000 0.481 893 K N 3.857 124.261 120.400 0.006 0.000 2.336 893 K HA 0.035 4.353 4.320 -0.005 0.000 0.290 893 K C -0.553 176.051 176.600 0.006 0.000 1.067 893 K CA 0.123 56.413 56.287 0.006 0.000 0.962 893 K CB 0.107 32.610 32.500 0.006 0.000 1.008 893 K HN 0.667 nan 8.250 nan 0.000 0.467 894 T N 3.875 118.432 114.554 0.005 0.000 2.822 894 T HA -0.025 4.322 4.350 -0.005 0.000 0.288 894 T C 0.494 175.198 174.700 0.007 0.000 0.991 894 T CA 0.342 62.446 62.100 0.006 0.000 1.176 894 T CB 0.157 69.024 68.868 -0.001 0.000 0.951 894 T HN 0.326 nan 8.240 nan 0.000 0.526 895 E N 1.595 121.802 120.200 0.012 0.000 2.319 895 E HA 0.452 4.799 4.350 -0.005 0.000 0.268 895 E C 1.170 177.780 176.600 0.017 0.000 1.050 895 E CA -0.721 55.687 56.400 0.013 0.000 0.878 895 E CB 0.796 30.505 29.700 0.014 0.000 1.066 895 E HN 0.819 nan 8.360 nan 0.000 0.406 896 G N 2.047 110.857 108.800 0.016 0.000 2.379 896 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.297 896 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.297 896 G C -0.285 174.630 174.900 0.024 0.000 1.004 896 G CA 0.300 45.412 45.100 0.021 0.000 0.921 896 G HN 0.300 nan 8.290 nan 0.000 0.511 897 L N 0.116 121.346 121.223 0.012 0.000 2.528 897 L HA 0.539 4.876 4.340 -0.005 0.000 0.267 897 L C -0.495 176.363 176.870 -0.020 0.000 0.961 897 L CA -0.660 54.178 54.840 -0.003 0.000 0.866 897 L CB 2.195 44.245 42.059 -0.015 0.000 1.248 897 L HN -0.081 nan 8.230 nan 0.000 0.404 898 V N 5.716 125.618 119.914 -0.019 0.000 2.370 898 V HA 0.492 4.609 4.120 -0.005 0.000 0.279 898 V C 0.039 176.113 176.094 -0.033 0.000 1.029 898 V CA -0.567 61.725 62.300 -0.014 0.000 0.870 898 V CB 1.577 33.404 31.823 0.006 0.000 0.984 898 V HN 0.744 nan 8.190 nan 0.000 0.451 899 K N 4.428 124.812 120.400 -0.026 0.000 2.444 899 K HA 0.695 5.012 4.320 -0.005 0.000 0.252 899 K C -0.888 175.736 176.600 0.041 0.000 0.993 899 K CA -1.083 55.192 56.287 -0.020 0.000 0.847 899 K CB 2.080 34.535 32.500 -0.075 0.000 1.340 899 K HN 0.316 nan 8.250 nan 0.000 0.446 900 L N 2.220 123.499 121.223 0.094 0.000 2.543 900 L HA -0.024 4.313 4.340 -0.005 0.000 0.285 900 L C 0.930 177.861 176.870 0.103 0.000 1.236 900 L CA 0.237 55.161 54.840 0.140 0.000 0.871 900 L CB 0.170 42.363 42.059 0.224 0.000 1.121 900 L HN 0.850 nan 8.230 nan 0.000 0.501 901 T N -0.066 114.553 114.554 0.109 0.000 2.898 901 T HA 0.137 4.484 4.350 -0.005 0.000 0.301 901 T C -1.789 172.962 174.700 0.085 0.000 1.049 901 T CA -1.528 60.621 62.100 0.082 0.000 1.095 901 T CB 1.082 69.999 68.868 0.081 0.000 0.976 901 T HN 0.382 nan 8.240 nan 0.000 0.539 902 P HA -0.011 nan 4.420 nan 0.000 0.216 902 P C 1.610 178.939 177.300 0.049 0.000 1.150 902 P CA 0.832 63.958 63.100 0.044 0.000 0.837 902 P CB -0.071 31.640 31.700 0.020 0.000 0.786 903 I N -0.270 120.331 120.570 0.053 0.000 2.163 903 I HA -0.249 3.918 4.170 -0.005 0.000 0.243 903 I C 1.761 177.932 176.117 0.091 0.000 1.085 903 I CA 1.615 62.945 61.300 0.050 0.000 1.347 903 I CB -0.599 37.428 38.000 0.045 0.000 1.044 903 I HN -0.014 nan 8.210 nan 0.000 0.408 904 D N 0.515 121.013 120.400 0.164 0.000 2.224 904 D HA -0.173 4.464 4.640 -0.005 0.000 0.205 904 D C 2.048 178.482 176.300 0.223 0.000 0.965 904 D CA 0.917 55.098 54.000 0.301 0.000 0.852 904 D CB -0.080 40.965 40.800 0.408 0.000 0.947 904 D HN 0.332 nan 8.370 nan 0.000 0.494 905 K N 1.175 121.658 120.400 0.138 0.000 2.057 905 K HA -0.087 4.230 4.320 -0.005 0.000 0.206 905 K C 2.122 178.727 176.600 0.007 0.000 1.050 905 K CA 0.779 57.103 56.287 0.062 0.000 0.935 905 K CB 0.199 32.743 32.500 0.073 0.000 0.715 905 K HN -0.046 nan 8.250 nan 0.000 0.439 906 R N 0.445 120.962 120.500 0.027 0.000 2.115 906 R HA -0.077 4.260 4.340 -0.005 0.000 0.230 906 R C 2.275 178.575 176.300 0.001 0.000 1.111 906 R CA 1.331 57.436 56.100 0.008 0.000 0.976 906 R CB -0.044 30.257 30.300 0.002 0.000 0.870 906 R HN 0.165 nan 8.270 nan 0.000 0.445 907 K N -0.054 120.360 120.400 0.024 0.000 2.097 907 K HA -0.141 4.176 4.320 -0.005 0.000 0.205 907 K C 2.242 178.852 176.600 0.018 0.000 1.050 907 K CA 1.205 57.514 56.287 0.036 0.000 0.938 907 K CB -0.265 32.272 32.500 0.061 0.000 0.718 907 K HN 0.189 nan 8.250 nan 0.000 0.442 908 C N 1.735 120.946 119.300 -0.148 0.000 2.440 908 C HA -0.054 4.403 4.460 -0.005 0.000 0.278 908 C C 2.176 177.114 174.990 -0.086 0.000 1.295 908 C CA 0.871 59.664 59.018 -0.375 0.000 1.738 908 C CB -0.601 26.513 27.740 -1.043 0.000 1.987 908 C HN 0.431 nan 8.230 nan 0.000 0.492 909 E N -0.018 120.140 120.200 -0.071 0.000 2.110 909 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 909 E C 2.369 178.927 176.600 -0.069 0.000 0.988 909 E CA 1.064 57.427 56.400 -0.061 0.000 0.804 909 E CB -0.260 29.391 29.700 -0.081 0.000 0.745 909 E HN 0.619 nan 8.360 nan 0.000 0.458 910 R N 0.934 121.416 120.500 -0.029 0.000 2.075 910 R HA -0.102 4.235 4.340 -0.005 0.000 0.232 910 R C 2.335 178.784 176.300 0.248 0.000 1.126 910 R CA 0.849 56.954 56.100 0.007 0.000 0.963 910 R CB -0.153 30.216 30.300 0.114 0.000 0.858 910 R HN 0.132 nan 8.270 nan 0.000 0.435 911 L N 0.640 122.018 121.223 0.258 0.000 1.989 911 L HA -0.237 4.100 4.340 -0.005 0.000 0.211 911 L C 2.514 179.593 176.870 0.348 0.000 1.071 911 L CA 1.395 56.407 54.840 0.285 0.000 0.749 911 L CB -0.460 41.655 42.059 0.093 0.000 0.890 911 L HN 0.308 nan 8.230 nan 0.000 0.431 912 L N -0.894 120.545 121.223 0.360 0.000 2.012 912 L HA -0.279 4.058 4.340 -0.005 0.000 0.210 912 L C 2.568 179.726 176.870 0.480 0.000 1.073 912 L CA 1.016 56.134 54.840 0.464 0.000 0.748 912 L CB -0.425 41.872 42.059 0.397 0.000 0.891 912 L HN 0.263 nan 8.230 nan 0.000 0.431 913 L N -1.039 120.335 121.223 0.252 0.000 2.046 913 L HA -0.209 4.129 4.340 -0.005 0.000 0.208 913 L C 2.265 179.425 176.870 0.483 0.000 1.077 913 L CA 1.732 56.660 54.840 0.147 0.000 0.747 913 L CB -0.592 41.154 42.059 -0.521 0.000 0.896 913 L HN 0.002 nan 8.230 nan 0.000 0.432 914 F N -0.586 119.711 119.950 0.577 0.000 2.095 914 F HA -0.242 4.278 4.527 -0.011 0.000 0.298 914 F C 2.314 178.500 175.800 0.643 0.000 1.104 914 F CA 1.646 60.049 58.000 0.672 0.000 1.232 914 F CB -0.714 38.556 39.000 0.450 0.000 0.987 914 F HN 0.002 nan 8.300 nan 0.000 0.475 915 L N -1.965 119.688 121.223 0.717 0.000 2.046 915 L HA -0.270 4.067 4.340 -0.005 0.000 0.208 915 L C 2.364 179.508 176.870 0.457 0.000 1.077 915 L CA 1.482 56.657 54.840 0.560 0.000 0.747 915 L CB -1.050 41.242 42.059 0.389 0.000 0.896 915 L HN 0.136 nan 8.230 nan 0.000 0.432 916 Y N -0.556 119.984 120.300 0.401 0.000 2.207 916 Y HA -0.306 4.240 4.550 -0.006 0.000 0.287 916 Y C 2.714 178.815 175.900 0.334 0.000 1.156 916 Y CA 1.432 59.724 58.100 0.319 0.000 1.182 916 Y CB -0.372 38.237 38.460 0.248 0.000 0.979 916 Y HN 0.253 nan 8.280 nan 0.000 0.521 917 C N -1.456 118.186 119.300 0.570 0.000 2.500 917 C HA -0.043 4.414 4.460 -0.005 0.000 0.273 917 C C 0.972 176.158 174.990 0.327 0.000 1.428 917 C CA -0.088 59.197 59.018 0.446 0.000 1.766 917 C CB -2.015 26.025 27.740 0.501 0.000 1.817 917 C HN 0.330 nan 8.230 nan 0.000 0.543 918 H N 1.263 120.487 119.070 0.256 0.000 2.803 918 H HA 0.122 4.674 4.556 -0.006 0.000 0.330 918 H C 1.492 176.873 175.328 0.088 0.000 1.057 918 H CA 0.437 56.534 56.048 0.081 0.000 1.458 918 H CB 0.712 30.480 29.762 0.011 0.000 1.470 918 H HN 0.507 nan 8.280 nan 0.000 0.560 919 E N 3.774 123.904 120.200 -0.117 0.000 2.160 919 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 919 E C 0.831 177.529 176.600 0.164 0.000 0.991 919 E CA 1.235 57.640 56.400 0.008 0.000 0.810 919 E CB -0.023 29.620 29.700 -0.095 0.000 0.742 919 E HN 0.567 nan 8.360 nan 0.000 0.466 920 M N 1.489 121.329 119.600 0.401 0.000 2.633 920 M HA 0.092 4.570 4.480 -0.005 0.000 0.226 920 M C 1.622 178.156 176.300 0.390 0.000 1.137 920 M CA 0.738 56.262 55.300 0.374 0.000 1.020 920 M CB -0.164 32.669 32.600 0.389 0.000 1.675 920 M HN 0.299 nan 8.290 nan 0.000 0.500 921 S N -0.525 115.390 115.700 0.358 0.000 2.503 921 S HA -0.000 4.467 4.470 -0.005 0.000 0.217 921 S C 1.705 176.427 174.600 0.203 0.000 0.999 921 S CA -0.156 58.259 58.200 0.359 0.000 0.914 921 S CB -0.292 63.079 63.200 0.285 0.000 0.782 921 S HN 0.365 nan 8.310 nan 0.000 0.520 922 L N 2.851 124.140 121.223 0.110 0.000 2.010 922 L HA -0.084 4.253 4.340 -0.005 0.000 0.219 922 L C 2.625 179.418 176.870 -0.128 0.000 1.077 922 L CA 2.196 57.046 54.840 0.016 0.000 0.773 922 L CB -1.360 40.703 42.059 0.006 0.000 0.892 922 L HN 0.419 nan 8.230 nan 0.000 0.436 923 A N -2.003 120.609 122.820 -0.346 0.000 2.178 923 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 923 A C 1.516 178.604 177.584 -0.827 0.000 1.157 923 A CA 1.631 53.272 52.037 -0.660 0.000 0.689 923 A CB -0.857 17.588 19.000 -0.926 0.000 0.787 923 A HN 0.547 nan 8.150 nan 0.000 0.465 924 F N -1.187 118.747 119.950 -0.026 0.000 2.688 924 F HA 0.206 4.730 4.527 -0.005 0.000 0.310 924 F C 1.997 177.735 175.800 -0.104 0.000 1.098 924 F CA -0.318 57.641 58.000 -0.069 0.000 1.228 924 F CB -0.114 38.854 39.000 -0.053 0.000 1.042 924 F HN 0.164 nan 8.300 nan 0.000 0.557 925 Q N 0.289 120.094 119.800 0.008 0.000 2.049 925 Q HA -0.038 4.299 4.340 -0.005 0.000 0.198 925 Q C 0.080 176.111 176.000 0.052 0.000 0.971 925 Q CA 1.062 56.858 55.803 -0.012 0.000 0.833 925 Q CB 0.126 28.928 28.738 0.107 0.000 0.896 925 Q HN 0.275 nan 8.270 nan 0.000 0.434 926 D N -0.074 120.344 120.400 0.030 0.000 2.392 926 D HA 0.330 4.967 4.640 -0.005 0.000 0.246 926 D C -2.493 173.805 176.300 -0.003 0.000 1.013 926 D CA -1.787 52.232 54.000 0.031 0.000 0.993 926 D CB 1.126 41.942 40.800 0.028 0.000 1.219 926 D HN -0.188 nan 8.370 nan 0.000 0.538 927 P HA -0.017 nan 4.420 nan 0.000 0.267 927 P C -0.221 177.069 177.300 -0.017 0.000 1.200 927 P CA -0.186 62.936 63.100 0.036 0.000 0.772 927 P CB 0.523 32.273 31.700 0.083 0.000 0.855 928 V N 5.540 125.389 119.914 -0.109 0.000 2.599 928 V HA 0.043 4.161 4.120 -0.005 0.000 0.300 928 V C -1.434 174.649 176.094 -0.019 0.000 1.034 928 V CA -0.798 61.320 62.300 -0.303 0.000 1.115 928 V CB -0.362 30.866 31.823 -0.992 0.000 0.934 928 V HN 0.648 nan 8.190 nan 0.000 0.485 929 P HA 0.094 nan 4.420 nan 0.000 0.269 929 P C 0.760 178.131 177.300 0.119 0.000 1.215 929 P CA -0.175 62.942 63.100 0.029 0.000 0.780 929 P CB 0.929 32.619 31.700 -0.018 0.000 0.898 930 L N 1.366 122.645 121.223 0.094 0.000 2.549 930 L HA -0.082 4.255 4.340 -0.005 0.000 0.229 930 L C 2.008 178.930 176.870 0.087 0.000 1.158 930 L CA 1.317 56.219 54.840 0.102 0.000 0.842 930 L CB -1.073 40.984 42.059 -0.002 0.000 0.952 930 L HN 0.495 nan 8.230 nan 0.000 0.452 931 T N -2.790 111.797 114.554 0.055 0.000 3.227 931 T HA 0.040 4.387 4.350 -0.005 0.000 0.257 931 T C 0.657 175.393 174.700 0.060 0.000 1.162 931 T CA 0.246 62.372 62.100 0.043 0.000 1.051 931 T CB -0.512 68.369 68.868 0.022 0.000 0.953 931 T HN 0.167 nan 8.240 nan 0.000 0.535 932 V N -1.651 118.313 119.914 0.084 0.000 2.570 932 V HA 0.359 4.476 4.120 -0.005 0.000 0.271 932 V C -1.863 174.326 176.094 0.157 0.000 1.005 932 V CA -1.866 60.495 62.300 0.102 0.000 1.111 932 V CB 0.870 32.717 31.823 0.039 0.000 1.259 932 V HN -0.034 nan 8.190 nan 0.000 0.571 933 P HA -0.218 nan 4.420 nan 0.000 0.217 933 P C 1.223 178.638 177.300 0.192 0.000 1.151 933 P CA 1.608 64.829 63.100 0.202 0.000 0.849 933 P CB 0.481 32.258 31.700 0.129 0.000 0.787 934 D N -1.259 119.249 120.400 0.181 0.000 2.172 934 D HA -0.220 4.417 4.640 -0.005 0.000 0.196 934 D C 1.909 178.315 176.300 0.175 0.000 0.999 934 D CA 1.095 55.219 54.000 0.206 0.000 0.856 934 D CB -0.527 40.450 40.800 0.296 0.000 0.934 934 D HN 0.140 nan 8.370 nan 0.000 0.453 935 Y N 0.356 120.590 120.300 -0.111 0.000 2.081 935 Y HA -0.304 4.243 4.550 -0.005 0.000 0.280 935 Y C 1.896 177.541 175.900 -0.425 0.000 1.163 935 Y CA 1.772 59.511 58.100 -0.602 0.000 1.135 935 Y CB -0.671 37.179 38.460 -1.018 0.000 0.970 935 Y HN 0.040 nan 8.280 nan 0.000 0.498 936 Y N -0.334 119.949 120.300 -0.029 0.000 2.616 936 Y HA -0.038 4.508 4.550 -0.005 0.000 0.296 936 Y C 1.995 177.856 175.900 -0.066 0.000 1.154 936 Y CA 0.955 59.022 58.100 -0.055 0.000 1.325 936 Y CB -0.192 38.286 38.460 0.030 0.000 1.007 936 Y HN 0.067 nan 8.280 nan 0.000 0.542 937 K N -0.626 119.809 120.400 0.057 0.000 2.323 937 K HA 0.157 4.474 4.320 -0.005 0.000 0.197 937 K C 1.456 178.053 176.600 -0.006 0.000 1.043 937 K CA 0.553 56.865 56.287 0.043 0.000 0.997 937 K CB 0.233 32.771 32.500 0.063 0.000 0.807 937 K HN 0.260 nan 8.250 nan 0.000 0.497 938 I N 0.315 120.850 120.570 -0.058 0.000 2.810 938 I HA 0.024 4.191 4.170 -0.005 0.000 0.262 938 I C 0.114 176.140 176.117 -0.151 0.000 1.131 938 I CA 0.082 61.345 61.300 -0.060 0.000 1.453 938 I CB 0.364 38.386 38.000 0.036 0.000 1.161 938 I HN -0.049 nan 8.210 nan 0.000 0.444 939 I N 2.880 123.233 120.570 -0.362 0.000 2.308 939 I HA 0.077 4.244 4.170 -0.005 0.000 0.293 939 I C 1.002 176.998 176.117 -0.203 0.000 1.078 939 I CA 0.157 61.221 61.300 -0.393 0.000 1.292 939 I CB 0.824 38.297 38.000 -0.878 0.000 1.423 939 I HN 0.136 nan 8.210 nan 0.000 0.493 940 K N 4.418 124.760 120.400 -0.098 0.000 2.366 940 K HA 0.024 4.341 4.320 -0.005 0.000 0.198 940 K C -0.020 176.576 176.600 -0.007 0.000 1.044 940 K CA 0.566 56.833 56.287 -0.033 0.000 0.973 940 K CB -0.065 32.423 32.500 -0.020 0.000 0.767 940 K HN 0.518 nan 8.250 nan 0.000 0.475 941 N N 1.138 119.827 118.700 -0.018 0.000 2.752 941 N HA 0.128 4.865 4.740 -0.005 0.000 0.260 941 N C -2.832 172.690 175.510 0.019 0.000 1.562 941 N CA -1.027 52.029 53.050 0.010 0.000 0.788 941 N CB 1.738 40.227 38.487 0.003 0.000 1.192 941 N HN -0.036 nan 8.380 nan 0.000 0.503 942 P HA 0.075 nan 4.420 nan 0.000 0.268 942 P C -0.673 176.677 177.300 0.083 0.000 1.208 942 P CA -0.153 63.019 63.100 0.120 0.000 0.777 942 P CB 0.994 32.867 31.700 0.288 0.000 0.875 943 M N 2.248 121.885 119.600 0.060 0.000 2.465 943 M HA 0.388 4.865 4.480 -0.005 0.000 0.284 943 M C -1.959 174.328 176.300 -0.021 0.000 1.212 943 M CA -0.453 54.844 55.300 -0.005 0.000 0.910 943 M CB 2.153 34.715 32.600 -0.064 0.000 1.725 943 M HN 0.537 nan 8.290 nan 0.000 0.477 944 D N 3.013 123.386 120.400 -0.045 0.000 2.615 944 D HA 0.297 4.934 4.640 -0.005 0.000 0.267 944 D C -0.108 176.141 176.300 -0.084 0.000 1.236 944 D CA -0.567 53.409 54.000 -0.040 0.000 0.839 944 D CB 0.805 41.608 40.800 0.005 0.000 1.380 944 D HN 0.681 nan 8.370 nan 0.000 0.433 945 L N 0.545 121.711 121.223 -0.095 0.000 2.083 945 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 945 L C 2.664 179.564 176.870 0.049 0.000 1.083 945 L CA 2.007 56.765 54.840 -0.137 0.000 0.752 945 L CB -0.611 41.174 42.059 -0.456 0.000 0.899 945 L HN 0.556 nan 8.230 nan 0.000 0.433 946 S N -1.792 113.988 115.700 0.133 0.000 2.423 946 S HA -0.145 4.322 4.470 -0.005 0.000 0.231 946 S C 1.873 176.523 174.600 0.082 0.000 1.014 946 S CA 1.459 59.770 58.200 0.185 0.000 0.965 946 S CB -0.511 62.784 63.200 0.157 0.000 0.785 946 S HN 0.342 nan 8.310 nan 0.000 0.495 947 T N 2.498 117.072 114.554 0.034 0.000 2.857 947 T HA 0.228 4.575 4.350 -0.005 0.000 0.266 947 T C 1.674 176.379 174.700 0.009 0.000 1.048 947 T CA 1.229 63.336 62.100 0.012 0.000 1.139 947 T CB -0.357 68.510 68.868 -0.000 0.000 0.874 947 T HN 0.413 nan 8.240 nan 0.000 0.455 948 I N 0.886 121.441 120.570 -0.026 0.000 2.252 948 I HA -0.131 4.036 4.170 -0.005 0.000 0.245 948 I C 2.600 178.754 176.117 0.062 0.000 1.102 948 I CA 1.150 62.442 61.300 -0.014 0.000 1.385 948 I CB -0.307 37.492 38.000 -0.336 0.000 1.064 948 I HN 0.175 nan 8.210 nan 0.000 0.414 949 K N 1.654 122.094 120.400 0.067 0.000 2.032 949 K HA -0.271 4.046 4.320 -0.005 0.000 0.209 949 K C 2.263 178.897 176.600 0.057 0.000 1.048 949 K CA 1.768 58.109 56.287 0.089 0.000 0.927 949 K CB -0.073 32.510 32.500 0.138 0.000 0.712 949 K HN 0.128 nan 8.250 nan 0.000 0.441 950 K N 0.567 120.992 120.400 0.043 0.000 2.057 950 K HA -0.160 4.157 4.320 -0.005 0.000 0.207 950 K C 2.141 178.745 176.600 0.006 0.000 1.049 950 K CA 1.370 57.668 56.287 0.019 0.000 0.931 950 K CB -0.001 32.504 32.500 0.010 0.000 0.714 950 K HN 0.112 nan 8.250 nan 0.000 0.440 951 R N 0.325 120.821 120.500 -0.005 0.000 2.096 951 R HA -0.127 4.211 4.340 -0.005 0.000 0.235 951 R C 2.390 178.661 176.300 -0.048 0.000 1.127 951 R CA 1.156 57.197 56.100 -0.098 0.000 0.968 951 R CB -0.368 29.785 30.300 -0.245 0.000 0.861 951 R HN 0.177 nan 8.270 nan 0.000 0.440 952 L N 0.919 122.221 121.223 0.131 0.000 2.046 952 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 952 L C 2.176 179.103 176.870 0.094 0.000 1.077 952 L CA 1.818 56.778 54.840 0.198 0.000 0.747 952 L CB -0.276 41.877 42.059 0.156 0.000 0.896 952 L HN 0.046 nan 8.230 nan 0.000 0.432 953 Q N -0.313 119.520 119.800 0.053 0.000 2.398 953 Q HA -0.012 4.325 4.340 -0.005 0.000 0.204 953 Q C 0.416 176.433 176.000 0.028 0.000 0.932 953 Q CA 0.202 56.028 55.803 0.038 0.000 0.916 953 Q CB -0.077 28.676 28.738 0.025 0.000 1.024 953 Q HN 0.379 nan 8.270 nan 0.000 0.504 954 E N 0.997 121.208 120.200 0.018 0.000 2.529 954 E HA -0.078 4.269 4.350 -0.005 0.000 0.259 954 E C 0.043 176.664 176.600 0.034 0.000 0.966 954 E CA 0.524 56.937 56.400 0.021 0.000 0.937 954 E CB 0.612 30.318 29.700 0.010 0.000 0.923 954 E HN 0.253 nan 8.360 nan 0.000 0.468 955 D N 2.220 122.648 120.400 0.046 0.000 2.177 955 D HA -0.286 4.352 4.640 -0.005 0.000 0.189 955 D C 0.407 176.739 176.300 0.055 0.000 1.002 955 D CA 1.557 55.587 54.000 0.050 0.000 0.845 955 D CB -0.393 40.444 40.800 0.062 0.000 0.960 955 D HN 0.557 nan 8.370 nan 0.000 0.447 956 Y N 1.865 122.158 120.300 -0.012 0.000 2.851 956 Y HA 0.184 4.732 4.550 -0.003 0.000 0.369 956 Y C -0.274 175.606 175.900 -0.033 0.000 1.226 956 Y CA -0.820 57.271 58.100 -0.015 0.000 1.949 956 Y CB -0.756 37.692 38.460 -0.021 0.000 2.059 956 Y HN -0.222 nan 8.280 nan 0.000 0.420 957 S N 4.787 120.455 115.700 -0.054 0.000 2.784 957 S HA -0.165 4.302 4.470 -0.005 0.000 0.322 957 S C 1.451 175.997 174.600 -0.090 0.000 1.234 957 S CA 0.386 58.556 58.200 -0.050 0.000 1.064 957 S CB 0.055 63.249 63.200 -0.010 0.000 0.787 957 S HN 0.862 nan 8.310 nan 0.000 0.506 958 M N 1.415 120.929 119.600 -0.142 0.000 2.659 958 M HA 0.158 4.635 4.480 -0.005 0.000 0.243 958 M C -1.042 175.175 176.300 -0.139 0.000 1.111 958 M CA 0.664 55.895 55.300 -0.115 0.000 1.070 958 M CB -0.181 32.313 32.600 -0.176 0.000 1.525 958 M HN 0.416 nan 8.290 nan 0.000 0.517 959 Y N 0.615 120.960 120.300 0.076 0.000 2.320 959 Y HA 0.415 4.963 4.550 -0.004 0.000 0.334 959 Y C 1.069 177.004 175.900 0.059 0.000 1.055 959 Y CA -0.972 57.186 58.100 0.097 0.000 1.143 959 Y CB 1.537 40.115 38.460 0.197 0.000 1.193 959 Y HN 0.126 nan 8.280 nan 0.000 0.477 960 S N 1.560 117.383 115.700 0.205 0.000 2.506 960 S HA 0.133 4.600 4.470 -0.005 0.000 0.219 960 S C -0.011 174.639 174.600 0.085 0.000 1.031 960 S CA -0.186 58.076 58.200 0.102 0.000 0.911 960 S CB 0.261 63.498 63.200 0.061 0.000 0.812 960 S HN 0.691 nan 8.310 nan 0.000 0.497 961 K N -0.202 120.238 120.400 0.067 0.000 2.555 961 K HA 0.446 4.763 4.320 -0.005 0.000 0.279 961 K C -3.171 173.319 176.600 -0.183 0.000 0.986 961 K CA -1.837 54.439 56.287 -0.019 0.000 0.880 961 K CB 1.191 33.659 32.500 -0.053 0.000 1.474 961 K HN -0.342 nan 8.250 nan 0.000 0.433 962 P HA -0.201 nan 4.420 nan 0.000 0.215 962 P C 0.455 177.083 177.300 -1.119 0.000 1.157 962 P CA 1.528 64.008 63.100 -1.032 0.000 0.874 962 P CB 0.137 31.352 31.700 -0.808 0.000 0.790 963 E N -0.604 119.252 120.200 -0.573 0.000 2.187 963 E HA -0.206 4.141 4.350 -0.005 0.000 0.199 963 E C 1.674 178.091 176.600 -0.305 0.000 1.004 963 E CA 1.339 57.515 56.400 -0.374 0.000 0.813 963 E CB -0.885 28.690 29.700 -0.209 0.000 0.736 963 E HN 0.342 nan 8.360 nan 0.000 0.468 964 D N -0.445 119.789 120.400 -0.277 0.000 2.117 964 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 964 D C 1.825 178.020 176.300 -0.175 0.000 0.982 964 D CA 1.083 55.036 54.000 -0.078 0.000 0.828 964 D CB -0.293 40.600 40.800 0.154 0.000 0.967 964 D HN 0.386 nan 8.370 nan 0.000 0.464 965 F N 0.031 119.699 119.950 -0.470 0.000 2.416 965 F HA 0.075 4.597 4.527 -0.008 0.000 0.296 965 F C 2.104 177.842 175.800 -0.103 0.000 1.099 965 F CA 0.102 57.655 58.000 -0.745 0.000 1.427 965 F CB -1.077 37.368 39.000 -0.925 0.000 1.079 965 F HN -0.241 nan 8.300 nan 0.000 0.536 966 V N 1.495 121.394 119.914 -0.024 0.000 2.407 966 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 966 V C 2.952 179.165 176.094 0.199 0.000 1.055 966 V CA 1.800 64.282 62.300 0.302 0.000 1.049 966 V CB -1.395 30.450 31.823 0.038 0.000 0.662 966 V HN 0.547 nan 8.190 nan 0.000 0.455 967 A N -0.189 122.657 122.820 0.042 0.000 1.908 967 A HA -0.281 4.036 4.320 -0.005 0.000 0.218 967 A C 2.013 179.610 177.584 0.021 0.000 1.181 967 A CA 2.178 54.239 52.037 0.039 0.000 0.627 967 A CB -0.636 18.377 19.000 0.022 0.000 0.818 967 A HN 0.531 nan 8.150 nan 0.000 0.445 968 D N -1.126 119.271 120.400 -0.005 0.000 2.144 968 D HA -0.084 4.553 4.640 -0.005 0.000 0.200 968 D C 1.575 177.732 176.300 -0.238 0.000 0.978 968 D CA 0.936 54.880 54.000 -0.093 0.000 0.833 968 D CB -0.368 40.389 40.800 -0.073 0.000 0.961 968 D HN 0.440 nan 8.370 nan 0.000 0.470 969 F N 1.143 120.960 119.950 -0.222 0.000 2.102 969 F HA -0.059 4.466 4.527 -0.004 0.000 0.298 969 F C 2.494 177.886 175.800 -0.680 0.000 1.105 969 F CA 1.065 58.724 58.000 -0.567 0.000 1.239 969 F CB -0.242 38.260 39.000 -0.830 0.000 0.991 969 F HN -0.145 nan 8.300 nan 0.000 0.474 970 R N -0.443 120.008 120.500 -0.082 0.000 2.148 970 R HA -0.141 4.196 4.340 -0.005 0.000 0.227 970 R C 2.071 178.341 176.300 -0.051 0.000 1.103 970 R CA 0.881 57.012 56.100 0.052 0.000 0.983 970 R CB -0.657 29.741 30.300 0.162 0.000 0.874 970 R HN 0.226 nan 8.270 nan 0.000 0.451 971 L N 1.155 122.316 121.223 -0.103 0.000 2.083 971 L HA -0.127 4.210 4.340 -0.005 0.000 0.209 971 L C 1.849 178.634 176.870 -0.142 0.000 1.083 971 L CA 1.591 56.381 54.840 -0.083 0.000 0.752 971 L CB -0.182 41.836 42.059 -0.067 0.000 0.899 971 L HN 0.127 nan 8.230 nan 0.000 0.433 972 I N -1.492 118.881 120.570 -0.329 0.000 2.179 972 I HA -0.302 3.865 4.170 -0.005 0.000 0.242 972 I C 2.097 177.990 176.117 -0.373 0.000 1.088 972 I CA 1.229 62.287 61.300 -0.404 0.000 1.357 972 I CB -0.421 37.164 38.000 -0.692 0.000 1.051 972 I HN 0.164 nan 8.210 nan 0.000 0.409 973 F N 0.715 120.574 119.950 -0.152 0.000 2.206 973 F HA -0.177 4.347 4.527 -0.006 0.000 0.298 973 F C 2.682 178.448 175.800 -0.057 0.000 1.090 973 F CA 1.039 58.941 58.000 -0.164 0.000 1.323 973 F CB -1.056 37.857 39.000 -0.146 0.000 1.028 973 F HN 0.061 nan 8.300 nan 0.000 0.492 974 Q N 0.799 120.668 119.800 0.115 0.000 2.119 974 Q HA -0.138 4.199 4.340 -0.005 0.000 0.201 974 Q C 1.817 177.866 176.000 0.083 0.000 0.972 974 Q CA 1.618 57.475 55.803 0.089 0.000 0.847 974 Q CB -0.380 28.393 28.738 0.058 0.000 0.903 974 Q HN 0.181 nan 8.270 nan 0.000 0.433 975 N N -0.525 118.217 118.700 0.071 0.000 2.142 975 N HA -0.147 4.590 4.740 -0.005 0.000 0.186 975 N C 1.782 177.426 175.510 0.223 0.000 1.023 975 N CA 1.257 54.372 53.050 0.107 0.000 0.852 975 N CB -0.959 37.596 38.487 0.115 0.000 0.998 975 N HN 0.389 nan 8.380 nan 0.000 0.424 976 C N 1.059 120.498 119.300 0.232 0.000 2.432 976 C HA 0.036 4.494 4.460 -0.005 0.000 0.277 976 C C 2.757 177.905 174.990 0.263 0.000 1.249 976 C CA 1.334 60.547 59.018 0.325 0.000 1.725 976 C CB -1.226 26.679 27.740 0.274 0.000 2.028 976 C HN 0.469 nan 8.230 nan 0.000 0.477 977 A N -0.166 122.760 122.820 0.176 0.000 1.933 977 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 977 A C 2.101 179.749 177.584 0.108 0.000 1.175 977 A CA 1.780 53.892 52.037 0.125 0.000 0.628 977 A CB -0.628 18.427 19.000 0.092 0.000 0.814 977 A HN 0.809 nan 8.150 nan 0.000 0.444 978 E N -2.016 118.256 120.200 0.120 0.000 2.230 978 E HA -0.040 4.307 4.350 -0.005 0.000 0.192 978 E C 1.573 178.243 176.600 0.116 0.000 0.987 978 E CA 0.781 57.235 56.400 0.090 0.000 0.841 978 E CB -0.077 29.662 29.700 0.065 0.000 0.783 978 E HN 0.745 nan 8.360 nan 0.000 0.481 979 F N 1.482 121.461 119.950 0.048 0.000 2.317 979 F HA 0.135 4.659 4.527 -0.005 0.000 0.290 979 F C 0.649 176.502 175.800 0.087 0.000 1.075 979 F CA 0.224 58.260 58.000 0.060 0.000 1.380 979 F CB 0.411 39.495 39.000 0.140 0.000 1.093 979 F HN -0.249 nan 8.300 nan 0.000 0.524 980 N N 2.389 121.127 118.700 0.063 0.000 2.518 980 N HA 0.042 4.779 4.740 -0.005 0.000 0.283 980 N C -0.553 174.925 175.510 -0.053 0.000 1.119 980 N CA -0.255 52.773 53.050 -0.036 0.000 0.983 980 N CB 0.704 39.291 38.487 0.167 0.000 1.139 980 N HN 0.176 nan 8.380 nan 0.000 0.465 981 E N 2.280 122.425 120.200 -0.090 0.000 2.413 981 E HA 0.092 4.439 4.350 -0.005 0.000 0.263 981 E C -1.891 174.704 176.600 -0.008 0.000 1.015 981 E CA -1.171 55.196 56.400 -0.056 0.000 0.916 981 E CB 0.139 29.804 29.700 -0.060 0.000 0.947 981 E HN 0.368 nan 8.360 nan 0.000 0.440 982 P HA -0.039 nan 4.420 nan 0.000 0.269 982 P C 0.006 177.314 177.300 0.014 0.000 1.209 982 P CA 0.256 63.364 63.100 0.013 0.000 0.776 982 P CB 0.572 32.277 31.700 0.008 0.000 0.876 983 D N -0.935 119.480 120.400 0.024 0.000 2.792 983 D HA -0.159 4.478 4.640 -0.005 0.000 0.192 983 D C 0.055 176.371 176.300 0.027 0.000 1.007 983 D CA 1.735 55.748 54.000 0.023 0.000 1.020 983 D CB -1.518 39.290 40.800 0.013 0.000 1.089 983 D HN 0.566 nan 8.370 nan 0.000 0.438 984 S N -0.369 115.350 115.700 0.031 0.000 2.584 984 S HA 0.189 4.656 4.470 -0.005 0.000 0.270 984 S C 1.398 176.030 174.600 0.053 0.000 1.346 984 S CA -0.309 57.911 58.200 0.034 0.000 1.018 984 S CB 1.497 64.716 63.200 0.032 0.000 0.899 984 S HN 0.090 nan 8.310 nan 0.000 0.542 985 E N 1.001 121.230 120.200 0.047 0.000 2.070 985 E HA -0.124 4.223 4.350 -0.005 0.000 0.197 985 E C 2.091 178.743 176.600 0.087 0.000 1.004 985 E CA 1.273 57.706 56.400 0.054 0.000 0.805 985 E CB -0.703 29.018 29.700 0.035 0.000 0.744 985 E HN 0.581 nan 8.360 nan 0.000 0.451 986 V N 1.281 121.252 119.914 0.096 0.000 2.358 986 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 986 V C 2.451 178.703 176.094 0.263 0.000 1.047 986 V CA 1.631 64.025 62.300 0.157 0.000 1.035 986 V CB -0.853 31.047 31.823 0.129 0.000 0.658 986 V HN 0.249 nan 8.190 nan 0.000 0.452 987 A N 0.641 123.574 122.820 0.187 0.000 1.908 987 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 987 A C 2.063 179.735 177.584 0.146 0.000 1.181 987 A CA 2.200 54.338 52.037 0.169 0.000 0.627 987 A CB -0.690 18.372 19.000 0.103 0.000 0.818 987 A HN 0.593 nan 8.150 nan 0.000 0.445 988 N N 0.325 119.097 118.700 0.120 0.000 2.188 988 N HA -0.071 4.666 4.740 -0.005 0.000 0.184 988 N C 1.858 177.443 175.510 0.125 0.000 1.018 988 N CA 1.477 54.584 53.050 0.095 0.000 0.858 988 N CB -0.585 37.946 38.487 0.073 0.000 0.989 988 N HN 0.483 nan 8.380 nan 0.000 0.426 989 A N 0.693 123.631 122.820 0.196 0.000 1.902 989 A HA 0.018 4.335 4.320 -0.005 0.000 0.217 989 A C 2.387 180.138 177.584 0.278 0.000 1.181 989 A CA 1.832 54.030 52.037 0.269 0.000 0.623 989 A CB -1.165 18.042 19.000 0.344 0.000 0.818 989 A HN 0.341 nan 8.150 nan 0.000 0.443 990 G N 0.119 109.094 108.800 0.293 0.000 2.418 990 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.217 990 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.217 990 G C 1.390 176.234 174.900 -0.093 0.000 1.158 990 G CA 1.157 46.247 45.100 -0.016 0.000 0.771 990 G HN 0.360 nan 8.290 nan 0.000 0.545 991 I N 0.970 121.524 120.570 -0.027 0.000 2.226 991 I HA -0.097 4.070 4.170 -0.005 0.000 0.245 991 I C 2.605 178.654 176.117 -0.113 0.000 1.100 991 I CA 1.260 62.512 61.300 -0.081 0.000 1.374 991 I CB -0.912 37.077 38.000 -0.018 0.000 1.057 991 I HN 0.227 nan 8.210 nan 0.000 0.413 992 K N 0.176 120.550 120.400 -0.043 0.000 2.057 992 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 992 K C 2.068 178.590 176.600 -0.130 0.000 1.050 992 K CA 0.967 57.235 56.287 -0.031 0.000 0.935 992 K CB -0.272 32.264 32.500 0.061 0.000 0.715 992 K HN 0.092 nan 8.250 nan 0.000 0.439 993 L N 1.878 122.999 121.223 -0.169 0.000 2.093 993 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 993 L C 2.291 178.945 176.870 -0.359 0.000 1.085 993 L CA 1.695 56.403 54.840 -0.219 0.000 0.755 993 L CB -0.336 41.717 42.059 -0.010 0.000 0.904 993 L HN 0.190 nan 8.230 nan 0.000 0.435 994 E N -0.894 118.826 120.200 -0.799 0.000 2.051 994 E HA -0.240 4.107 4.350 -0.005 0.000 0.192 994 E C 1.765 178.077 176.600 -0.479 0.000 0.991 994 E CA 1.273 56.866 56.400 -1.345 0.000 0.799 994 E CB -0.021 28.926 29.700 -1.255 0.000 0.748 994 E HN 0.524 nan 8.360 nan 0.000 0.449 995 N N -0.039 118.500 118.700 -0.270 0.000 2.166 995 N HA -0.192 4.545 4.740 -0.005 0.000 0.186 995 N C 1.629 177.105 175.510 -0.058 0.000 1.019 995 N CA 1.105 54.079 53.050 -0.125 0.000 0.856 995 N CB -0.584 37.863 38.487 -0.067 0.000 0.993 995 N HN 0.321 nan 8.380 nan 0.000 0.426 996 Y N 0.689 120.883 120.300 -0.176 0.000 2.200 996 Y HA -0.148 4.400 4.550 -0.004 0.000 0.290 996 Y C 2.235 178.069 175.900 -0.110 0.000 1.137 996 Y CA 1.003 59.024 58.100 -0.132 0.000 1.163 996 Y CB -0.690 37.658 38.460 -0.185 0.000 0.988 996 Y HN -0.009 nan 8.280 nan 0.000 0.518 997 F N 1.267 121.076 119.950 -0.236 0.000 2.102 997 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 997 F C 2.143 177.794 175.800 -0.248 0.000 1.105 997 F CA 2.108 59.955 58.000 -0.254 0.000 1.239 997 F CB -0.439 38.512 39.000 -0.081 0.000 0.991 997 F HN -0.006 nan 8.300 nan 0.000 0.474 998 E N 0.428 120.436 120.200 -0.320 0.000 2.153 998 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 998 E C 2.127 178.513 176.600 -0.357 0.000 0.988 998 E CA 1.161 57.344 56.400 -0.362 0.000 0.811 998 E CB -0.406 29.203 29.700 -0.152 0.000 0.746 998 E HN 0.535 nan 8.360 nan 0.000 0.466 999 E N 0.451 120.462 120.200 -0.314 0.000 2.107 999 E HA -0.038 4.309 4.350 -0.005 0.000 0.191 999 E C 2.387 178.765 176.600 -0.370 0.000 0.982 999 E CA 0.238 56.472 56.400 -0.278 0.000 0.809 999 E CB -0.163 29.412 29.700 -0.209 0.000 0.756 999 E HN 0.290 nan 8.360 nan 0.000 0.459 1000 L N 0.427 121.329 121.223 -0.534 0.000 2.083 1000 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 1000 L C 2.582 179.201 176.870 -0.418 0.000 1.083 1000 L CA 0.732 55.233 54.840 -0.564 0.000 0.752 1000 L CB -0.342 41.311 42.059 -0.676 0.000 0.899 1000 L HN 0.119 nan 8.230 nan 0.000 0.433 1001 L N -0.291 120.625 121.223 -0.512 0.000 2.093 1001 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 1001 L C 2.621 179.403 176.870 -0.147 0.000 1.085 1001 L CA 1.429 56.069 54.840 -0.333 0.000 0.755 1001 L CB -0.261 41.486 42.059 -0.522 0.000 0.904 1001 L HN 0.264 nan 8.230 nan 0.000 0.435 1002 K N -0.380 119.905 120.400 -0.192 0.000 2.097 1002 K HA -0.131 4.186 4.320 -0.005 0.000 0.206 1002 K C 1.725 178.262 176.600 -0.104 0.000 1.049 1002 K CA 1.157 57.374 56.287 -0.116 0.000 0.933 1002 K CB -0.097 32.328 32.500 -0.124 0.000 0.717 1002 K HN 0.361 nan 8.250 nan 0.000 0.442 1003 N N 0.423 119.032 118.700 -0.152 0.000 2.376 1003 N HA -0.065 4.672 4.740 -0.005 0.000 0.177 1003 N C 1.390 176.816 175.510 -0.140 0.000 1.024 1003 N CA 0.746 53.713 53.050 -0.138 0.000 0.893 1003 N CB 0.166 38.551 38.487 -0.170 0.000 0.980 1003 N HN 0.038 nan 8.380 nan 0.000 0.439 1004 L N -0.587 120.537 121.223 -0.165 0.000 2.446 1004 L HA 0.100 4.438 4.340 -0.005 0.000 0.219 1004 L C -0.295 176.266 176.870 -0.516 0.000 1.116 1004 L CA 0.847 55.522 54.840 -0.274 0.000 0.844 1004 L CB -0.121 41.806 42.059 -0.220 0.000 0.970 1004 L HN 0.053 nan 8.230 nan 0.000 0.457 1005 Y N -0.755 119.512 120.300 -0.055 0.000 2.490 1005 Y HA 0.380 4.932 4.550 0.004 0.000 0.346 1005 Y C -1.849 174.019 175.900 -0.053 0.000 1.023 1005 Y CA -2.593 55.482 58.100 -0.041 0.000 1.142 1005 Y CB -0.254 38.179 38.460 -0.044 0.000 1.126 1005 Y HN 0.069 nan 8.280 nan 0.000 0.647 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1006 P CB 0.000 31.686 31.700 -0.023 0.000 0.726